# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59bd4238-495b-4660-a5e7-3c536d868345/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CsLi(B3O5)2 / I-42d (122) / materials id 5990](https://mdr.nims.go.jp/datasets/4a210903-d809-4a7e-9fc5-4dbf2ce67880) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 48B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 648.744200 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Li B O Cs 1.0 10.4296962299999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.4296962299999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0045067000000003 Li B O Cs 4 24 40 4Direct 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.8507562300000000 0.2361927200000000 0.4411265900000000 0.3507562300000000 0.7638072800000000 0.3088734100000000 0.6492437700000000 0.2638072800000000 0.9411265900000000 0.2361927200000000 0.1492437700000000 0.5588734100000000 0.6492437700000000 0.2361927200000000 0.3088734100000000 0.2638072800000000 0.3507562300000000 0.0588734100000000 0.2500000000000000 0.9740879800000000 0.3750000000000000 0.0259120200000000 0.2500000000000000 0.6250000000000000 0.4740879800000000 0.2500000000000000 0.1250000000000000 0.2500000000000000 0.5259120200000000 0.8750000000000000 0.2638072800000000 0.1492437700000000 0.1911265900000000 0.7361927200000000 0.8507562300000000 0.1911265900000000 0.3507562300000000 0.7361927200000000 0.9411265900000000 0.8507562300000000 0.2638072800000000 0.8088734100000000 0.1492437700000000 0.7638072800000000 0.4411265900000000 0.7361927200000000 0.6492437700000000 0.0588734100000000 0.1492437700000000 0.7361927200000000 0.8088734100000000 0.7638072800000000 0.8507562300000000 0.5588734100000000 0.7500000000000000 0.4740879800000000 0.8750000000000000 0.5259120200000000 0.7500000000000000 0.1250000000000000 0.9740879800000000 0.7500000000000000 0.6250000000000000 0.7500000000000000 0.0259120200000000 0.3750000000000000 0.7638072800000000 0.6492437700000000 0.6911265900000000 0.2361927200000000 0.3507562300000000 0.6911265900000000 0.1940935200000000 0.0557015500000000 0.2580526100000000 0.3946038700000000 0.3547780700000000 0.0663887600000000 0.3547780700000000 0.6053961299999999 0.9336112400000000 0.1452219300000000 0.8946038700000000 0.4336112400000000 0.3547780700000000 0.8946038700000000 0.3163887600000000 0.6452219299999999 0.1053961300000000 0.3163887600000000 0.6053961299999999 0.8547780700000001 0.1836112400000000 0.3946038700000000 0.1452219300000000 0.1836112400000000 0.5557015500000000 0.3059064800000000 0.2419473900000000 0.9442984500000000 0.1940935200000000 0.7419473900000000 0.5557015500000000 0.1940935200000000 0.0080526100000000 0.3059064800000000 0.0557015500000000 0.4919473900000000 0.1940935200000000 0.4442984500000000 0.9919473900000000 0.9442984500000000 0.3059064800000000 0.5080526100000000 0.7500000000000000 0.1961558700000000 0.8750000000000000 0.3038441300000000 0.2500000000000000 0.6250000000000000 0.1961558700000000 0.2500000000000000 0.1250000000000000 0.7500000000000000 0.3038441300000000 0.3750000000000000 0.1053961300000000 0.1452219300000000 0.5663887599999999 0.3059064800000000 0.4442984500000000 0.7580526100000000 0.6940935200000000 0.5557015500000000 0.7580526100000000 0.8946038700000000 0.8547780700000001 0.5663887599999999 0.8547780700000001 0.1053961300000000 0.4336112400000000 0.6452219299999999 0.3946038700000000 0.9336112400000000 0.8547780700000001 0.3946038700000000 0.8163887599999999 0.1452219300000000 0.6053961299999999 0.8163887599999999 0.1053961300000000 0.3547780700000000 0.6836112400000001 0.8946038700000000 0.6452219299999999 0.6836112400000001 0.0557015500000000 0.8059064800000000 0.7419473900000000 0.4442984500000000 0.6940935200000000 0.2419473900000000 0.0557015500000000 0.6940935200000000 0.5080526100000000 0.8059064800000000 0.5557015500000000 0.9919473900000000 0.6940935200000000 0.9442984500000000 0.4919473900000000 0.4442984500000000 0.8059064800000000 0.0080526100000000 0.2500000000000000 0.6961558700000000 0.3750000000000000 0.8038441300000000 0.7500000000000000 0.1250000000000000 0.6961558700000000 0.7500000000000000 0.6250000000000000 0.2500000000000000 0.8038441300000000 0.8750000000000000 0.6053961299999999 0.6452219299999999 0.0663887600000000 0.8059064800000000 0.9442984500000000 0.2580526100000000 0.0000000000000000 0.5000000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000